MMsINC Database Search


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MMsINC code: MMs01410626

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(C(=O)c1ccc(cc1)C=O)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C18H15NO5/c1-12(21)15-4-2-3-5-16(15)19-17(22)11-24-18(23)14-8-6-13(10-20)7-9-14/h2-10H,11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3343 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.08142	SlogP: 2.4972	Reactive groups: 1

Topological Properties
Globularity: 0.0225563	Sterimol/B1: 2.42855	Sterimol/B2: 2.55981	Sterimol/B3: 4.18685
Sterimol/B4: 7.00867	Sterimol/L: 18.425

Surface and Volume Properties
Accessible surface: 580.023	Positive charged surface: 334.038	Negative charged surface: 245.985	Volume: 297.875
Hydrophobic surface: 413.825	Hydrophilic surface: 166.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.